3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one

C9H13N3O — CID 96672342

IUPAC3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1C[C@@H]1CCCN1
InChIInChI=1S/C9H13N3O/c13-9-3-5-10-7-12(9)6-8-2-1-4-11-8/h3,5,7-8,11H,1-2,4,6H2/t8-/m0/s1
InChIKeyCZQYMFNUKCMJDJ-QMMMGPOBSA-N
MW179.22 g/mol
LogP-0.00
Rot. Bonds2

About 3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one

3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one (PubChem CID 96672342) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
PubChem CID96672342
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1C[C@@H]1CCCN1
InChIInChI=1S/C9H13N3O/c13-9-3-5-10-7-12(9)6-8-2-1-4-11-8/h3,5,7-8,11H,1-2,4,6H2/t8-/m0/s1
InChIKeyCZQYMFNUKCMJDJ-QMMMGPOBSA-N
XLogP-0.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 167916802
(8Z)-3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one
CID 58616691
3-butan-2-yl-5,6-dihydro-4H-1,3,6-triazonin-7-one
CID 76839460
2-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 133681607
3-[2-(5-Methylhexan-2-ylamino)ethyl]pyrimidin-4-one
CID 55236850
6-Methyl-3-[(pyrrolidin-2-yl)methyl]-3,4-dihydropyrimidin-4-one
CID 61685918
2-(Pyrrolidin-2-yl)pyrimidin-4-ol
CID 63362689
3-[2-(Methylamino)propyl]pyrimidin-4-one
CID 63767943
3-(2-Aminopentyl)pyrimidin-4-one
CID 63767946
3-[2-(Propylamino)butyl]pyrimidin-4-one
CID 63767948
3-[4-(Ethylamino)pentyl]pyrimidin-4-one
CID 63767957
3-(2-Aminobutyl)pyrimidin-4-one
CID 63768131

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one (CID 96672342) is 3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one is O=c1ccncn1C[C@@H]1CCCN1.
What is the InChIKey of 3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
The InChIKey is CZQYMFNUKCMJDJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13N3O/c13-9-3-5-10-7-12(9)6-8-2-1-4-11-8/h3,5,7-8,11H,1-2,4,6H2/t8-/m0/s1.
What are the key properties of 3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one?
3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one has a molecular weight of 179.22 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 96672342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).